2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide

C24H38N6O4S2 — CID 24982796

IUPAC2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nnc1C(CC)N(C)C
InChIInChI=1S/C24H38N6O4S2/c1-6-8-11-30-23(20(7-2)28(4)5)26-27-24(30)35-17-22(31)25-19-10-9-18(3)21(16-19)36(32,33)29-12-14-34-15-13-29/h9-10,16,20H,6-8,11-15,17H2,1-5H3,(H,25,31)
InChIKeyZKMJRPPMUHAAQX-UHFFFAOYSA-N
MW538.74 g/mol
LogP3.15
Rot. Bonds12

About 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide

2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 24982796) has the molecular formula C24H38N6O4S2 and a molecular weight of 538.74 g/mol. Its IUPAC name is 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID24982796
Molecular FormulaC24H38N6O4S2
Molecular Weight538.74 g/mol
Exact Mass538.24
IUPAC Name2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nnc1C(CC)N(C)C
InChIInChI=1S/C24H38N6O4S2/c1-6-8-11-30-23(20(7-2)28(4)5)26-27-24(30)35-17-22(31)25-19-10-9-18(3)21(16-19)36(32,33)29-12-14-34-15-13-29/h9-10,16,20H,6-8,11-15,17H2,1-5H3,(H,25,31)
InChIKeyZKMJRPPMUHAAQX-UHFFFAOYSA-N
XLogP3.15
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.74
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide (CID 24982796) is 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide is CCCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nnc1C(CC)N(C)C.
What is the InChIKey of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is ZKMJRPPMUHAAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O4S2/c1-6-8-11-30-23(20(7-2)28(4)5)26-27-24(30)35-17-22(31)25-19-10-9-18(3)21(16-19)36(32,33)29-12-14-34-15-13-29/h9-10,16,20H,6-8,11-15,17H2,1-5H3,(H,25,31).
What are the key properties of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide?
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 538.74 g/mol, XLogP of 3.15, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 24982796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).